MassBank Record: BS003331



 Sissotrin; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003331
RECORD_TITLE: Sissotrin; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-
DATE: 2017.12.01 (2014.08.07)
AUTHORS: , Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA 4.0 International

CH$NAME: Sissotrin CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C22H22O10 CH$EXACT_MASS: 446.1213 CH$SMILES: O=C1C=2C(O[H])=C(C(O[C@]3([H])O[C@@]([H])([C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C(O[H])([H])[H])=C(C2OC(=C1C=4C(=C(C(OC([H])([H])[H])=C(C4[H])[H])[H])[H])[H])[H])[H] CH$IUPAC: InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1 CH$LINK: INCHIKEY LFEUICHQZGNOHD-RECXWPGBSA-N CH$LINK: CAS 5928-26-7
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8419-1505.03 AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid AC$CHROMATOGRAPHY: RETENTION_TIME 613.8 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 491.12 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-001i-0090000000-6ab0d1daad8c72d7d2a3 PK$NUM_PEAK: 110 PK$PEAK: m/z int. rel.int. 215.0673 1 1 223.0357 3 3 224.0456 3 3 226.0221 1 1 239.0309 14 14 239.0687 2 2 240.0377 6 6 252.0379 7 7 253.0475 1 1 254.0560 2 2 255.0656 2 2 267.0269 17 17 267.0619 7 7 268.0351 373 373 269.0388 37 37 270.0406 3 3 279.0652 1 1 282.0508 5 5 283.0592 999 999 283.1444 1 1 284.0620 124 124 285.0676 8 8 290.0530 1 1 296.0677 2 2 297.0733 5 5 305.0774 2 2 307.0603 2 2 325.0706 4 4 349.0748 1 1 702.9440 1 1 761.0089 1 1 813.9700 1 1 826.0231 1 1 847.7986 1 1 906.2856 1 1 943.2925 1 1 943.6796 1 1 968.6913 1 1 982.7920 1 1 997.4451 1 1 1006.6779 1 1 1008.5237 1 1 1028.1715 1 1 1030.1395 1 1 1032.7028 1 1 1036.1143 1 1 1061.8486 1 1 1065.2155 1 1 1074.9780 1 1 1082.5953 1 1 1091.1561 1 1 1104.0476 1 1 1128.1437 1 1 1154.1654 1 1 1160.1978 1 1 1162.0557 1 1 1164.0476 1 1 1168.8636 1 1 1171.7539 1 1 1179.1270 1 1 1182.8992 1 1 1201.6322 1 1 1201.8923 1 1 1201.9498 1 1 1209.1548 1 1 1234.0543 2 2 1237.3755 1 1 1238.9532 1 1 1240.5730 1 1 1264.3212 1 1 1277.6819 1 1 1291.5103 1 1 1299.7411 1 1 1307.5271 1 1 1308.5381 1 1 1309.1503 1 1 1317.7844 1 1 1322.3527 1 1 1324.6953 1 1 1330.9509 1 1 1336.5479 1 1 1343.4344 1 1 1351.1630 1 1 1359.9003 1 1 1365.6406 1 1 1382.1571 1 1 1391.5942 1 1 1394.3126 1 1 1400.3020 1 1 1403.8895 1 1 1411.3777 1 1 1423.8870 1 1 1432.6266 1 1 1432.6752 1 1 1433.6567 1 1 1434.9319 1 1 1437.1300 1 1 1440.3308 1 1 1443.8405 1 1 1445.6937 1 1 1448.0281 1 1 1449.4022 1 1 1460.1204 1 1 1462.1440 1 1 1462.4644 1 1 1467.0299 1 1 1470.3849 1 1 1486.3611 1 1 1500.9474 1 1 1501.7186 1 1 //

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